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Chemical ID: 7036203
Chemical ID:
7036203
Name [?]:
1-(3-dimethylaminopropyl)-5-(3-ethoxy-4-isopentyloxy-phenyl)-3-hydroxy-4-(4-methoxybenzoyl)-5H-pyrrol-2-one
SMILES [?]:
CCOc1cc(ccc1OCCC(C)C)C2C(=C(C(=O)N2CCCN(C)C)O)C(=O)c3ccc(cc3)OC
InChi [?]:
InChI=1/C30H40N2O6/c1-7-37-25-19-22(11-14-24(25)38-18-15-20(2)3)27-26(28(33)21-9-12-23(36-6)13-10-21)29(34)30(35)32(27)17-8-16-31(4)5/h9-14,19-20,27,34H,7-8,15-18H2,1-6H3
InChi Info:
AuxInfo=1/0/N:1,14,15,26,27,38,2,23,32,36,7,33,35,8,12,24,22,11,5,13,31,6,34,9,4,17,16,29,18,19,25,21,30,28,20,37,3,10/E:(2,3)(4,5)(9,10)(12,13)/rA:38cCCOCCCCCCOCCCCCCCCCONCCCNCCOCOCCCCCCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s12;s13;s13;s6;s16;d17;s18;d19;s16s19;s21;s22;s23;s24;s25;s25;s18;s17;d29;s29;s31;d32;s33;d34;d31s35;s34;s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H40N2O6 |
All Atoms: | 78 |
Heavy Atoms: | 38 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.0025 |
Area: | 834.595 |
Solvation: | -8.86237 |
Coulombic: | -69.5167 |
Bond Count [?]
All: | 40 |
Single: | 31 |
Double: | 9 |
Rotors: | 14 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 524.648 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 5.17 |
LogP (Chemaxon): | 0.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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